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Acta Cryst. (2007). E63, m1650    [ doi:10.1107/S1600536807022179 ]

(Isoquinoline-2[kappa]N)bis[[mu]-1-(2-oxidobenzylidene)-4-phenylthiosemicarbazonato]-1:2[kappa]4S,N,O:O;1:2[kappa]4O:O,N,S-(quinoline-1[kappa]N)dizinc(II) hemiquinoline hemiisoquinoline solvate

Z.-P. Deng, S. Gao and S. W. Ng

Abstract top

The deprotonated salicylaldimine-4-phenylthiosemicarbazide dianion chelates in an N,O,S-tridentate manner to zinc in the dinuclear title compound, [Zn2(C14H11N3OS)2(C9H7N)2]·0.5C9H7N·0.5C9H7N, which crystallizes with one molecule each of quinoline and isoquinoline in the asymmetric unit; the O atom also bridges the mononuclear units. One Zn atom is coordinated by a quinoline heterocycle in a trigonal-bipyramidal geometry; the other is coordinated by an isoquinoline heterocycle in a square-pyramidal geometry. The two independent dinuclear molecules in the asymmetric unit display similar bond dimensions.

Comment top

The N-salicyldimine-4-phenylthiosemicarbazide dianion chelates in a terdentate manner to a number of transition metal ions, but these compounds are mononuclear ones, e.g., the vanadium (Milanesio et al., 2000), nickel (Prabhakaran et al., 2005; Soriano-Garcia et al., 1985), copper (Naik et al., 2003; Thomas et al., 2003). The zinc derivative exists as a dinuclear compound in (I); one zinc site is coordinated by a quinoline in a trigonal bipyramidal geometry whereas the other is coordinated by an isoquinoline in a square pyramidal geometry.

Related literature top

For other metal derivatives of N-salicyldimine-4-phenylthiosemicarbazide, see: Milanesio et al. (2000) for vanadium; Prabhakaran et al. (2005) and Soriano-García et al. (1985) for nickel; Naik et al. (2003) and Thomas et al. (2004) for copper.

Experimental top

N-Salicyldimine-4-phenylthiosemicarbazone was synthesized by condensing salicylaldehyde with 4-phenythiosemicarbazide. Zinc acetate tetrahydrate (1 mmol) and quinoline (1 ml) were added to a methanol solution (15 ml) of the compound (1 mmol). The mixture was heated for 1 h. Yellow crystals were isolated from the solution after a week. C, H & N elemental analysis. Calculated for C55H43N9O2S2Zn2: C 62.50, H 4.10, N 11.93%; found: C 62.48, H 4.14, N 11.90%.

Refinement top

Although the synthesis had used quinoline, the crystal structure unambiguously showed the coordination of quinoline as well as isoquinoline to two metal sites. Presumably, the technical-grade quinoline consisted of a large proportion of the other isomer, but this could not be independently verified.

The crystal structure also showed two solvent molecules. These were presumed to be one quinoline and one isoquinoline molecules. They are both each disordered over two sites, and are presumed to be disordered with respect to each other. Each of the six membered rings was refined as rigid hexagons of 1.39 Å sides. The temperature factors of all atoms in each fused-ring were restrained to be the same; the atoms were refined isotropically. Attempts to refine the occupancy factors led to instability and a consideration of the temperature factors resulted in the occupancies being fixed in a 1:2 ratio.

Furthermore, the Zn1 atom is disordered with respect to the Zn1' atom. This occupancy refined to a 0.87 (1):0.13 ratio. The Zn1 atom is coordinated to five atoms in a square-pyramidal enviroment, with the isoquinoline ligand in the apical position. However Zn1' does not bind to the isoquinoline ligand and is coordinated to only four atoms in a square-planar environment.

The carbon- and nitrogen bound H atoms were generated geometrically (C–H 0.93 Å) and were included in the refinement in the riding model approximation, with U(H) set to 1.2Ueq(C,N).

The final difference Fourier map had a large peak at 2.7 Å from H28.

Computing details top

Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: X-SEED (Barbour, 2001); software used to prepare material for publication: SHELXL97.

Figures top
[Figure 1] Fig. 1. Thermal ellipsoid plot of one of the two independent dinuclear molecules; displacement ellipsoids are drawn at the 50% probability level, and H atoms are drawn as spheres of arbitrary radii. The quinoline and isoquinoline solvent molecules and the minor disorder component of the Zn1 atom are not shown.
(Isoquinoline-2κN)bis[µ-1-(2-oxidobenzylidene)-4- phenylthiosemicarbazonato]-1:2κ4S,N,O:O;1:2κ4O:O,N,S-(quinoline- 1κN)dizinc(II) hemiquinoline hemiisoquinoline solvate top
Crystal data top
[Zn2(C14H11N3OS)2(C9H7N)2]·0.5C9H7N·0.5C9H7NZ = 4
Mr = 1056.84F(000) = 2176
Triclinic, P1Dx = 1.415 Mg m−3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 11.1001 (2) ÅCell parameters from 33410 reflections
b = 21.2080 (5) Åθ = 3.1–27.5°
c = 21.6944 (5) ŵ = 1.10 mm−1
α = 103.5680 (8)°T = 293 K
β = 90.1886 (7)°Block, yellow
γ = 91.6505 (8)°0.35 × 0.29 × 0.21 mm
V = 4962.3 (2) Å3
Data collection top
Rigaku R-AXIS RAPID IP
diffractometer		22670 independent reflections
Radiation source: fine-focus sealed tube15723 reflections with I > 2σ(I)
graphiteRint = 0.037
ω scansθmax = 27.5°, θmin = 3.0°
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)		h = −12→14
Tmin = 0.402, Tmax = 0.801k = −27→27
49299 measured reflectionsl = −27→28
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.059Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.205H-atom parameters constrained
S = 1.05 w = 1/[σ2(Fo2) + (0.1145P)2 + 3.0297P]
where P = (Fo2 + 2Fc2)/3
22670 reflections(Δ/σ)max = 0.01
1119 parametersΔρmax = 1.12 e Å−3
6 restraintsΔρmin = −0.67 e Å−3
Crystal data top
[Zn2(C14H11N3OS)2(C9H7N)2]·0.5C9H7N·0.5C9H7Nγ = 91.6505 (8)°
Mr = 1056.84V = 4962.3 (2) Å3
Triclinic, P1Z = 4
a = 11.1001 (2) ÅMo Kα radiation
b = 21.2080 (5) ŵ = 1.10 mm−1
c = 21.6944 (5) ÅT = 293 K
α = 103.5680 (8)°0.35 × 0.29 × 0.21 mm
β = 90.1886 (7)°
Data collection top
Rigaku R-AXIS RAPID IP
diffractometer		22670 independent reflections
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)		15723 reflections with I > 2σ(I)
Tmin = 0.402, Tmax = 0.801Rint = 0.037
49299 measured reflectionsθmax = 27.5°
Refinement top
R[F2 > 2σ(F2)] = 0.059H-atom parameters constrained
wR(F2) = 0.205Δρmax = 1.12 e Å−3
S = 1.05Δρmin = −0.67 e Å−3
22670 reflectionsAbsolute structure: ?
1119 parametersFlack parameter: ?
6 restraintsRogers parameter: ?
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Zn10.72115 (4)0.23664 (3)0.53320 (2)0.04449 (18)0.8663 (16)
Zn1'0.7512 (3)0.29374 (19)0.52767 (15)0.0465 (11)0.1337 (16)
Zn20.48642 (4)0.30194 (2)0.59473 (2)0.04593 (13)
Zn30.22034 (4)0.22651 (2)1.073283 (19)0.04117 (12)
Zn4−0.01428 (4)0.29112 (2)1.041345 (19)0.03918 (12)
S10.93090 (10)0.24021 (7)0.54579 (5)0.0620 (3)
S20.29298 (9)0.25700 (7)0.56429 (5)0.0594 (3)
S30.42883 (9)0.22224 (6)1.05767 (5)0.0548 (3)
S4−0.21091 (9)0.24885 (6)1.04974 (5)0.0518 (3)
O10.5687 (2)0.27777 (16)0.50633 (12)0.0528 (7)
O20.6681 (2)0.30108 (15)0.61480 (12)0.0499 (7)
O30.0671 (2)0.26625 (14)1.11791 (11)0.0436 (6)
O40.1671 (2)0.28986 (13)1.02086 (12)0.0425 (6)
N10.7637 (3)0.2105 (2)0.43816 (15)0.0536 (9)
N20.8760 (3)0.1830 (2)0.42137 (16)0.0562 (9)
N31.0677 (3)0.1745 (2)0.45663 (17)0.0625 (10)
H3N1.11660.18330.48860.075*
N50.4615 (3)0.25449 (17)0.66868 (15)0.0469 (8)
N40.6500 (4)0.1512 (2)0.55406 (18)0.0647 (10)
N60.3508 (3)0.22533 (18)0.67673 (16)0.0513 (8)
N70.1597 (3)0.1985 (2)0.63502 (17)0.0598 (10)
H7N0.11020.20050.60500.072*
N80.4728 (3)0.40236 (19)0.61764 (17)0.0565 (9)
N90.2654 (3)0.20194 (16)1.15674 (14)0.0431 (7)
N100.3779 (3)0.17460 (19)1.16189 (17)0.0529 (9)
N110.5689 (3)0.1621 (2)1.12103 (18)0.0579 (9)
H11N0.61640.16811.09150.069*
N120.1435 (3)0.14377 (17)1.01286 (16)0.0517 (8)
N13−0.0243 (3)0.39203 (16)1.06756 (15)0.0436 (7)
N14−0.0394 (3)0.24657 (16)0.94543 (14)0.0416 (7)
N15−0.1508 (3)0.21782 (17)0.92362 (15)0.0464 (7)
N16−0.3409 (3)0.18983 (19)0.95085 (16)0.0531 (9)
H16N−0.39020.19000.98140.064*
C10.5260 (3)0.2778 (2)0.44866 (17)0.0449 (9)
C20.4221 (4)0.3123 (2)0.4421 (2)0.0558 (10)
H20.38380.33500.47820.067*
C30.3759 (4)0.3130 (3)0.3834 (2)0.0622 (12)
H30.30680.33590.38050.075*
C40.4302 (5)0.2806 (3)0.3296 (2)0.0670 (13)
H40.39780.28100.29010.080*
C50.5327 (4)0.2473 (3)0.3337 (2)0.0613 (12)
H50.56960.22560.29670.074*
C60.5836 (4)0.2452 (2)0.39314 (18)0.0493 (9)
C70.6972 (4)0.2135 (2)0.39089 (18)0.0518 (10)
H70.72470.19310.35100.062*
C80.9536 (4)0.1963 (2)0.46842 (18)0.0507 (10)
C91.1162 (4)0.1395 (2)0.39938 (19)0.0523 (10)
C101.0516 (5)0.0925 (3)0.3563 (2)0.0717 (13)
H100.97120.08300.36320.086*
C111.1108 (6)0.0595 (3)0.3015 (3)0.0856 (17)
H111.06780.02790.27200.103*
C121.2274 (6)0.0718 (3)0.2901 (3)0.0801 (16)
H121.26410.04910.25340.096*
C131.2899 (5)0.1176 (3)0.3328 (3)0.0738 (14)
H131.37040.12640.32520.089*
C141.2367 (4)0.1518 (2)0.3874 (2)0.0608 (11)
H141.28150.18320.41630.073*
C150.5349 (5)0.1344 (3)0.5432 (2)0.0681 (13)
H150.48840.15910.52260.082*
C160.7168 (6)0.1156 (3)0.5836 (3)0.0887 (18)
H160.79740.12780.59220.106*
C170.6731 (9)0.0628 (4)0.6016 (3)0.110 (2)
H170.72370.03930.62150.132*
C180.5474 (8)0.0425 (3)0.5902 (3)0.093 (2)
C190.4784 (6)0.0805 (3)0.5613 (3)0.0795 (16)
C200.3559 (7)0.0647 (4)0.5491 (4)0.116 (3)
H200.30790.08960.52950.139*
C210.3089 (10)0.0112 (4)0.5670 (5)0.143 (4)
H210.22740.00070.55990.171*
C220.3751 (13)−0.0263 (5)0.5942 (4)0.138 (4)
H220.3404−0.06290.60440.165*
C230.4937 (12)−0.0107 (4)0.6070 (4)0.139 (4)
H230.5393−0.03610.62720.167*
C240.7187 (3)0.3057 (2)0.67205 (17)0.0455 (9)
C250.8342 (4)0.3335 (2)0.6844 (2)0.0535 (10)
H250.87490.34870.65310.064*
C260.8890 (4)0.3386 (3)0.7431 (2)0.0610 (12)
H260.96640.35690.75070.073*
C270.8299 (4)0.3169 (3)0.7902 (2)0.0637 (12)
H270.86620.32140.82980.076*
C280.7175 (4)0.2888 (2)0.7783 (2)0.0565 (11)
H280.67910.27300.80990.068*
C290.6577 (3)0.2829 (2)0.72006 (17)0.0457 (9)
C300.5372 (4)0.2549 (2)0.71380 (18)0.0495 (9)
H300.51150.23520.74570.059*
C310.2726 (3)0.2254 (2)0.63123 (18)0.0487 (9)
C320.1143 (4)0.1682 (2)0.68145 (18)0.0492 (9)
C330.1826 (4)0.1293 (2)0.7102 (2)0.0613 (11)
H330.26360.12320.70050.074*
C340.1281 (5)0.0996 (3)0.7538 (2)0.0676 (13)
H340.17360.07350.77320.081*
C350.0087 (5)0.1077 (2)0.7690 (2)0.0651 (12)
H35−0.02630.08760.79860.078*
C36−0.0573 (5)0.1454 (3)0.7402 (2)0.0660 (12)
H36−0.13840.15100.75000.079*
C37−0.0062 (4)0.1754 (2)0.6969 (2)0.0578 (11)
H37−0.05310.20100.67750.069*
C380.5365 (5)0.4339 (3)0.5827 (3)0.0762 (15)
H380.58320.40950.55080.091*
C390.5390 (6)0.5003 (3)0.5898 (3)0.0932 (19)
H390.58460.51970.56300.112*
C400.4719 (6)0.5374 (3)0.6379 (4)0.0932 (19)
H400.47210.58230.64400.112*
C410.4035 (5)0.5068 (3)0.6777 (3)0.0739 (14)
C420.4040 (4)0.4380 (2)0.6655 (2)0.0577 (11)
C430.3345 (5)0.4069 (3)0.7038 (2)0.0711 (13)
H430.33300.36190.69650.085*
C440.2689 (6)0.4425 (3)0.7519 (3)0.095 (2)
H440.22250.42130.77680.114*
C450.2697 (6)0.5091 (4)0.7642 (4)0.101 (2)
H450.22480.53220.79770.122*
C460.3349 (6)0.5414 (3)0.7283 (3)0.0898 (18)
H460.33450.58650.73700.108*
C470.0261 (3)0.26839 (19)1.17620 (17)0.0409 (8)
C48−0.0789 (4)0.3013 (2)1.1972 (2)0.0534 (10)
H48−0.11940.32181.17010.064*
C49−0.1241 (4)0.3042 (3)1.2565 (2)0.0678 (13)
H49−0.19470.32611.26880.081*
C50−0.0650 (5)0.2747 (3)1.2982 (2)0.0744 (15)
H50−0.09500.27681.33860.089*
C510.0379 (4)0.2425 (3)1.2788 (2)0.0632 (12)
H510.07720.22231.30650.076*
C520.0865 (4)0.2388 (2)1.21861 (17)0.0463 (9)
C530.2011 (3)0.2076 (2)1.20699 (18)0.0471 (9)
H530.23130.18981.23900.057*
C540.4534 (3)0.1835 (2)1.11901 (19)0.0475 (9)
C550.6183 (4)0.1316 (2)1.1662 (2)0.0519 (10)
C560.5547 (5)0.0874 (3)1.1924 (3)0.0714 (14)
H560.47410.07741.18150.086*
C570.6116 (5)0.0580 (3)1.2354 (3)0.0780 (15)
H570.56860.02881.25360.094*
C580.7320 (6)0.0722 (3)1.2510 (3)0.0790 (16)
H580.76980.05261.27960.095*
C590.7945 (5)0.1146 (3)1.2246 (3)0.0719 (14)
H590.87550.12381.23480.086*
C600.7388 (4)0.1444 (2)1.1825 (2)0.0613 (11)
H600.78300.17351.16480.074*
C610.1569 (7)0.0599 (3)0.9186 (3)0.092 (2)
H610.20330.03750.88540.111*
C620.2059 (5)0.1106 (2)0.9619 (2)0.0700 (13)
H620.28540.12340.95690.084*
C630.0296 (4)0.1255 (2)1.0181 (2)0.0558 (10)
H63−0.01310.14791.05290.067*
C64−0.0310 (5)0.0750 (2)0.9752 (2)0.0647 (13)
C650.0355 (7)0.0408 (3)0.9237 (2)0.0802 (17)
C66−0.0270 (10)−0.0115 (3)0.8801 (3)0.119 (3)
H660.0135−0.03510.84510.142*
C67−0.1420 (11)−0.0269 (4)0.8889 (4)0.130 (4)
H67−0.1803−0.06130.86040.156*
C68−0.2035 (8)0.0074 (4)0.9392 (5)0.119 (3)
H68−0.2841−0.00350.94420.143*
C69−0.1507 (5)0.0569 (3)0.9821 (3)0.0881 (18)
H69−0.19450.07911.01660.106*
C700.2170 (3)0.29656 (18)0.96682 (17)0.0389 (8)
C710.3339 (3)0.3238 (2)0.9673 (2)0.0478 (9)
H710.37630.33621.00550.057*
C720.3870 (4)0.3325 (2)0.9126 (2)0.0587 (11)
H720.46440.35090.91450.070*
C730.3270 (4)0.3144 (2)0.8548 (2)0.0610 (12)
H730.36250.32130.81800.073*
C740.2132 (4)0.2858 (2)0.8529 (2)0.0548 (10)
H740.17390.27170.81400.066*
C750.1548 (3)0.27739 (19)0.90815 (18)0.0427 (8)
C760.0352 (3)0.2493 (2)0.90053 (17)0.0446 (8)
H760.00870.23120.85930.054*
C77−0.2291 (3)0.2171 (2)0.96821 (18)0.0433 (8)
C78−0.3858 (3)0.1616 (2)0.88974 (18)0.0459 (9)
C79−0.3175 (4)0.1241 (2)0.8422 (2)0.0587 (11)
H79−0.23690.11730.84960.070*
C80−0.3704 (5)0.0969 (3)0.7835 (2)0.0657 (12)
H80−0.32470.07200.75140.079*
C81−0.4908 (5)0.1065 (3)0.7722 (2)0.0692 (13)
H81−0.52550.08820.73280.083*
C82−0.5587 (4)0.1432 (3)0.8195 (2)0.0662 (12)
H82−0.63950.14940.81200.079*
C83−0.5077 (4)0.1708 (2)0.8781 (2)0.0551 (10)
H83−0.55430.19550.90980.066*
C840.0405 (4)0.4214 (2)1.1180 (2)0.0545 (10)
H840.08980.39641.13680.065*
C850.0387 (5)0.4881 (3)1.1445 (2)0.0670 (12)
H850.08470.50671.18040.080*
C86−0.0330 (4)0.5256 (2)1.1162 (2)0.0623 (11)
H86−0.03560.57011.13300.075*
C87−0.1012 (4)0.4969 (2)1.0626 (2)0.0518 (10)
C88−0.0962 (4)0.4288 (2)1.03892 (18)0.0457 (9)
C89−0.1641 (4)0.3991 (2)0.9843 (2)0.0530 (10)
H89−0.16320.35440.96870.064*
C90−0.2311 (5)0.4360 (3)0.9542 (2)0.0651 (12)
H90−0.27370.41630.91740.078*
C91−0.2363 (5)0.5034 (3)0.9783 (3)0.0721 (14)
H91−0.28340.52780.95770.086*
C92−0.1733 (4)0.5330 (2)1.0312 (2)0.0628 (12)
H92−0.17790.57761.04680.075*
N170.6850 (11)0.4931 (5)0.7626 (5)0.097 (2)*0.33
C930.7442 (11)0.5391 (7)0.7363 (6)0.097 (2)*0.33
H93A0.80040.52610.70450.117*0.33
C940.7195 (12)0.6044 (6)0.7577 (7)0.097 (2)*0.33
H94A0.75920.63520.74010.117*0.33
C950.6356 (13)0.6239 (4)0.8052 (7)0.097 (2)*0.33
H95A0.61900.66760.81950.117*0.33
C960.5763 (10)0.5779 (4)0.8315 (5)0.097 (2)*0.33
C970.6010 (9)0.5126 (4)0.8102 (4)0.097 (2)*0.33
C980.5417 (13)0.4666 (4)0.8364 (6)0.097 (2)*0.33
H98A0.55830.42290.82210.117*0.33
C990.4578 (13)0.4860 (6)0.8840 (7)0.097 (2)*0.33
H99A0.41810.45530.90150.117*0.33
C1000.4331 (13)0.5514 (7)0.9053 (7)0.097 (2)*0.33
H10B0.37690.56440.93710.117*0.33
C1010.4923 (13)0.5973 (5)0.8790 (7)0.097 (2)*0.33
H10C0.47580.64110.89330.117*0.33
C1020.152 (2)0.4079 (9)0.5063 (11)0.193 (5)*0.33
H10A0.17860.39400.54150.232*0.33
N180.098 (2)0.3637 (8)0.4554 (13)0.193 (5)*0.33
C1030.0588 (19)0.3845 (10)0.4028 (11)0.193 (5)*0.33
H10D0.02270.35500.36870.232*0.33
C1040.0733 (19)0.4494 (11)0.4011 (8)0.193 (5)*0.33
H10E0.04690.46320.36580.232*0.33
C1050.1273 (15)0.4935 (9)0.4519 (8)0.193 (5)*0.33
C1060.1667 (14)0.4728 (9)0.5046 (8)0.193 (5)*0.33
C1070.2207 (18)0.5169 (11)0.5555 (9)0.193 (5)*0.33
H10F0.24710.50300.59070.232*0.33
C1080.235 (2)0.5818 (10)0.5537 (11)0.193 (5)*0.33
H10G0.27130.61130.58780.232*0.33
C1090.196 (2)0.6025 (8)0.5011 (13)0.193 (5)*0.33
H10H0.20540.64590.49990.232*0.33
C1100.142 (2)0.5584 (9)0.4502 (11)0.193 (5)*0.33
H11A0.11530.57230.41500.232*0.33
N1'0.6659 (6)0.4720 (2)0.7697 (3)0.0924 (11)*0.67
C1'0.7315 (6)0.5063 (3)0.7331 (3)0.0924 (11)*0.67
H1'A0.78100.48440.70120.111*0.67
C2'0.7231 (6)0.5732 (3)0.7444 (3)0.0924 (11)*0.67
H2'A0.76690.59620.71990.111*0.67
C3'0.6491 (6)0.6059 (2)0.7922 (3)0.0924 (11)*0.67
H3'A0.64340.65080.79970.111*0.67
C4'0.5835 (5)0.57165 (18)0.8287 (2)0.0924 (11)*0.67
C5'0.5919 (4)0.50466 (18)0.8175 (2)0.0924 (11)*0.67
C6'0.5263 (6)0.4704 (2)0.8541 (3)0.0924 (11)*0.67
H6'A0.53200.42550.84650.111*0.67
C7'0.4523 (6)0.5031 (3)0.9019 (3)0.0924 (11)*0.67
H7'A0.40840.48010.92630.111*0.67
C8'0.4439 (7)0.5701 (3)0.9131 (3)0.0924 (11)*0.67
H8'A0.39440.59190.94510.111*0.67
C9'0.5095 (7)0.6043 (2)0.8765 (3)0.0924 (11)*0.67
H9'A0.50380.64920.88400.111*0.67
C10'0.1398 (9)0.4546 (6)0.5855 (5)0.202 (3)*0.67
H10I0.14380.46760.62950.242*0.67
N2'0.1191 (9)0.3896 (6)0.5560 (7)0.202 (3)*0.67
C11'0.1131 (10)0.3702 (5)0.4902 (7)0.202 (3)*0.67
H11B0.09930.32660.47040.242*0.67
C12'0.1276 (11)0.4158 (5)0.4539 (5)0.202 (3)*0.67
H12A0.12360.40280.40990.242*0.67
C13'0.1483 (7)0.4809 (5)0.4834 (4)0.202 (3)*0.67
C14'0.1543 (6)0.5003 (5)0.5492 (4)0.202 (3)*0.67
C15'0.1749 (10)0.5653 (5)0.5787 (5)0.202 (3)*0.67
H15A0.17900.57830.62270.242*0.67
C16'0.1895 (11)0.6110 (4)0.5424 (7)0.202 (3)*0.67
H16A0.20330.65450.56220.242*0.67
C17'0.1835 (12)0.5916 (5)0.4767 (7)0.202 (3)*0.67
H17A0.19320.62210.45240.242*0.67
C18'0.1628 (11)0.5265 (6)0.4472 (5)0.202 (3)*0.67
H18B0.15880.51360.40310.242*0.67
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.0370 (3)0.0620 (4)0.0349 (3)−0.0005 (2)−0.0035 (2)0.0126 (2)
Zn1'0.0370 (17)0.064 (2)0.0393 (17)−0.0038 (15)−0.0007 (13)0.0135 (15)
Zn20.0371 (2)0.0613 (3)0.0401 (2)−0.0017 (2)−0.00168 (18)0.0138 (2)
Zn30.0357 (2)0.0526 (3)0.0376 (2)0.00395 (18)−0.00196 (17)0.01519 (19)
Zn40.0345 (2)0.0483 (3)0.0361 (2)0.00287 (17)−0.00326 (16)0.01260 (18)
S10.0411 (5)0.0968 (9)0.0415 (5)0.0043 (6)−0.0064 (4)0.0031 (5)
S20.0421 (5)0.0946 (9)0.0470 (5)−0.0147 (5)−0.0099 (4)0.0300 (6)
S30.0375 (5)0.0799 (8)0.0579 (6)0.0093 (5)0.0053 (4)0.0372 (6)
S40.0398 (5)0.0763 (7)0.0391 (5)−0.0091 (5)−0.0013 (4)0.0142 (5)
O10.0398 (14)0.086 (2)0.0336 (13)0.0004 (14)−0.0045 (11)0.0165 (13)
O20.0371 (13)0.077 (2)0.0330 (12)0.0008 (13)−0.0029 (11)0.0081 (13)
O30.0404 (13)0.0599 (17)0.0328 (12)0.0069 (12)0.0013 (10)0.0146 (11)
O40.0362 (13)0.0550 (16)0.0414 (13)0.0038 (11)−0.0015 (11)0.0214 (12)
N10.0377 (17)0.087 (3)0.0367 (16)0.0025 (17)−0.0054 (13)0.0150 (17)
N20.0451 (18)0.082 (3)0.0396 (17)0.0095 (18)−0.0022 (15)0.0098 (17)
N30.0439 (19)0.089 (3)0.0479 (19)0.0076 (19)−0.0066 (16)0.0024 (19)
N50.0375 (16)0.064 (2)0.0399 (16)−0.0040 (15)−0.0054 (13)0.0147 (15)
N40.072 (3)0.071 (3)0.050 (2)−0.002 (2)−0.0027 (19)0.0132 (19)
N60.0390 (17)0.072 (2)0.0457 (18)−0.0096 (16)−0.0036 (14)0.0196 (17)
N70.0376 (17)0.096 (3)0.054 (2)−0.0122 (18)−0.0088 (15)0.034 (2)
N80.0477 (19)0.067 (2)0.056 (2)−0.0025 (17)0.0006 (16)0.0167 (18)
N90.0350 (15)0.058 (2)0.0409 (16)0.0058 (14)−0.0017 (13)0.0207 (15)
N100.0400 (17)0.072 (2)0.0552 (19)0.0109 (16)0.0001 (15)0.0308 (18)
N110.0379 (17)0.082 (3)0.066 (2)0.0148 (17)0.0073 (16)0.039 (2)
N120.059 (2)0.052 (2)0.0450 (17)−0.0022 (16)−0.0031 (16)0.0150 (15)
N130.0380 (16)0.0482 (18)0.0460 (17)0.0029 (13)−0.0046 (13)0.0141 (14)
N140.0344 (15)0.0487 (18)0.0426 (16)0.0020 (13)−0.0010 (13)0.0126 (14)
N150.0360 (16)0.062 (2)0.0397 (16)−0.0053 (14)−0.0037 (13)0.0094 (15)
N160.0351 (16)0.080 (3)0.0414 (17)−0.0078 (16)−0.0004 (14)0.0106 (17)
C10.0389 (19)0.061 (2)0.0387 (18)−0.0073 (17)−0.0058 (15)0.0201 (17)
C20.050 (2)0.067 (3)0.055 (2)−0.001 (2)−0.0053 (19)0.024 (2)
C30.055 (3)0.076 (3)0.062 (3)−0.001 (2)−0.016 (2)0.031 (2)
C40.068 (3)0.089 (4)0.050 (2)−0.003 (3)−0.022 (2)0.032 (2)
C50.061 (3)0.083 (3)0.039 (2)−0.002 (2)−0.0107 (19)0.016 (2)
C60.048 (2)0.066 (3)0.0361 (18)−0.0069 (19)−0.0087 (16)0.0162 (18)
C70.050 (2)0.067 (3)0.0353 (18)0.000 (2)−0.0037 (17)0.0083 (18)
C80.041 (2)0.072 (3)0.0392 (19)0.0006 (19)0.0010 (16)0.0124 (19)
C90.054 (2)0.058 (3)0.044 (2)0.0085 (19)−0.0031 (18)0.0107 (19)
C100.065 (3)0.076 (3)0.065 (3)−0.003 (3)−0.008 (2)0.000 (3)
C110.104 (5)0.074 (4)0.067 (3)0.010 (3)−0.018 (3)−0.008 (3)
C120.099 (4)0.078 (4)0.062 (3)0.032 (3)0.012 (3)0.010 (3)
C130.072 (3)0.080 (4)0.073 (3)0.020 (3)0.022 (3)0.023 (3)
C140.056 (3)0.064 (3)0.062 (3)0.005 (2)0.004 (2)0.014 (2)
C150.074 (3)0.063 (3)0.065 (3)0.001 (2)0.002 (2)0.011 (2)
C160.107 (5)0.083 (4)0.080 (4)−0.006 (3)−0.033 (3)0.029 (3)
C170.165 (8)0.091 (5)0.082 (4)0.021 (5)−0.019 (5)0.036 (4)
C180.158 (7)0.070 (4)0.047 (3)−0.012 (4)0.003 (3)0.009 (3)
C190.098 (4)0.065 (3)0.069 (3)−0.005 (3)0.026 (3)0.003 (3)
C200.105 (5)0.110 (6)0.117 (6)−0.034 (4)0.037 (5)0.000 (4)
C210.168 (9)0.097 (6)0.136 (8)−0.055 (6)0.076 (7)−0.022 (5)
C220.231 (13)0.087 (6)0.087 (5)−0.054 (7)0.046 (7)0.011 (4)
C230.263 (13)0.079 (5)0.075 (4)−0.021 (7)0.035 (7)0.017 (4)
C240.0371 (18)0.058 (2)0.0372 (18)0.0030 (17)−0.0051 (15)0.0022 (17)
C250.040 (2)0.066 (3)0.048 (2)−0.0026 (19)−0.0059 (17)0.0018 (19)
C260.042 (2)0.079 (3)0.053 (2)−0.002 (2)−0.0169 (19)−0.002 (2)
C270.058 (3)0.079 (3)0.048 (2)−0.002 (2)−0.027 (2)0.004 (2)
C280.054 (2)0.073 (3)0.043 (2)0.003 (2)−0.0105 (18)0.016 (2)
C290.042 (2)0.055 (2)0.0387 (18)0.0018 (17)−0.0098 (16)0.0090 (17)
C300.050 (2)0.060 (3)0.0386 (19)−0.0013 (19)−0.0058 (17)0.0112 (18)
C310.0399 (19)0.064 (3)0.043 (2)−0.0064 (18)−0.0036 (16)0.0154 (18)
C320.043 (2)0.061 (3)0.042 (2)−0.0090 (18)−0.0063 (17)0.0111 (18)
C330.046 (2)0.073 (3)0.067 (3)−0.004 (2)−0.002 (2)0.024 (2)
C340.076 (3)0.065 (3)0.067 (3)−0.003 (2)−0.013 (3)0.027 (2)
C350.075 (3)0.065 (3)0.058 (3)−0.015 (2)0.003 (2)0.022 (2)
C360.058 (3)0.080 (3)0.062 (3)−0.008 (2)0.009 (2)0.022 (3)
C370.049 (2)0.071 (3)0.055 (2)−0.005 (2)−0.0036 (19)0.018 (2)
C380.076 (3)0.080 (4)0.073 (3)−0.014 (3)0.013 (3)0.021 (3)
C390.098 (5)0.079 (4)0.106 (5)−0.013 (3)0.014 (4)0.031 (4)
C400.095 (4)0.063 (4)0.124 (5)−0.006 (3)−0.011 (4)0.030 (4)
C410.064 (3)0.067 (3)0.089 (4)0.007 (2)−0.005 (3)0.014 (3)
C420.048 (2)0.064 (3)0.059 (3)0.004 (2)−0.007 (2)0.009 (2)
C430.068 (3)0.076 (3)0.070 (3)0.009 (3)0.011 (3)0.017 (3)
C440.100 (5)0.094 (5)0.094 (4)0.028 (4)0.037 (4)0.023 (4)
C450.089 (4)0.101 (5)0.106 (5)0.025 (4)0.017 (4)0.003 (4)
C460.082 (4)0.070 (4)0.108 (5)0.019 (3)−0.008 (4)0.001 (3)
C470.0385 (18)0.049 (2)0.0352 (17)0.0017 (16)0.0002 (14)0.0089 (15)
C480.047 (2)0.065 (3)0.048 (2)0.0135 (19)0.0022 (18)0.013 (2)
C490.055 (3)0.098 (4)0.054 (2)0.026 (3)0.015 (2)0.023 (3)
C500.069 (3)0.110 (4)0.050 (3)0.017 (3)0.020 (2)0.029 (3)
C510.063 (3)0.088 (4)0.046 (2)0.014 (2)0.008 (2)0.031 (2)
C520.046 (2)0.058 (2)0.0374 (18)0.0023 (18)0.0006 (16)0.0154 (17)
C530.044 (2)0.057 (2)0.044 (2)0.0057 (18)−0.0027 (17)0.0206 (18)
C540.0399 (19)0.059 (2)0.048 (2)0.0075 (17)−0.0022 (17)0.0206 (19)
C550.052 (2)0.057 (3)0.052 (2)0.0149 (19)0.0038 (19)0.021 (2)
C560.058 (3)0.074 (3)0.092 (4)0.009 (2)−0.001 (3)0.041 (3)
C570.080 (4)0.084 (4)0.084 (4)0.013 (3)−0.001 (3)0.048 (3)
C580.095 (4)0.083 (4)0.065 (3)0.034 (3)−0.008 (3)0.025 (3)
C590.061 (3)0.079 (4)0.076 (3)0.017 (3)−0.017 (3)0.018 (3)
C600.049 (2)0.072 (3)0.067 (3)0.004 (2)−0.007 (2)0.023 (2)
C610.141 (6)0.077 (4)0.054 (3)−0.005 (4)0.018 (3)0.008 (3)
C620.088 (4)0.061 (3)0.055 (3)0.000 (3)0.014 (3)0.003 (2)
C630.063 (3)0.049 (2)0.057 (2)0.002 (2)−0.008 (2)0.015 (2)
C640.081 (3)0.050 (3)0.068 (3)−0.004 (2)−0.029 (3)0.026 (2)
C650.137 (6)0.054 (3)0.050 (3)−0.012 (3)−0.019 (3)0.014 (2)
C660.217 (10)0.068 (4)0.066 (4)−0.029 (5)−0.049 (5)0.011 (3)
C670.205 (11)0.070 (5)0.113 (6)−0.049 (6)−0.091 (7)0.025 (4)
C680.130 (7)0.084 (5)0.149 (7)−0.049 (5)−0.070 (6)0.046 (5)
C690.075 (4)0.073 (4)0.119 (5)−0.018 (3)−0.037 (3)0.032 (4)
C700.0358 (18)0.041 (2)0.0427 (18)0.0052 (15)−0.0001 (15)0.0158 (16)
C710.0356 (18)0.054 (2)0.058 (2)0.0005 (17)−0.0002 (17)0.0206 (19)
C720.045 (2)0.064 (3)0.073 (3)0.000 (2)0.009 (2)0.028 (2)
C730.052 (2)0.078 (3)0.058 (3)0.002 (2)0.018 (2)0.027 (2)
C740.054 (2)0.069 (3)0.042 (2)0.004 (2)0.0079 (18)0.015 (2)
C750.0383 (19)0.048 (2)0.0431 (19)0.0015 (16)0.0033 (16)0.0140 (17)
C760.044 (2)0.055 (2)0.0355 (17)0.0047 (17)0.0011 (16)0.0112 (16)
C770.0358 (18)0.051 (2)0.0427 (19)0.0002 (16)−0.0050 (15)0.0105 (17)
C780.043 (2)0.055 (2)0.0400 (19)−0.0065 (17)−0.0021 (16)0.0131 (17)
C790.049 (2)0.066 (3)0.058 (2)−0.002 (2)−0.002 (2)0.008 (2)
C800.068 (3)0.067 (3)0.054 (3)−0.009 (2)0.006 (2)0.000 (2)
C810.077 (3)0.070 (3)0.056 (3)−0.010 (3)−0.014 (2)0.006 (2)
C820.055 (3)0.080 (3)0.063 (3)0.001 (2)−0.018 (2)0.015 (2)
C830.046 (2)0.066 (3)0.051 (2)−0.002 (2)−0.0067 (18)0.009 (2)
C840.053 (2)0.058 (3)0.054 (2)−0.003 (2)−0.0111 (19)0.016 (2)
C850.068 (3)0.066 (3)0.060 (3)−0.007 (2)−0.016 (2)0.004 (2)
C860.068 (3)0.048 (3)0.066 (3)0.002 (2)0.005 (2)0.004 (2)
C870.051 (2)0.051 (2)0.054 (2)0.0044 (18)0.0091 (19)0.0122 (19)
C880.048 (2)0.048 (2)0.0426 (19)0.0077 (17)0.0048 (17)0.0136 (17)
C890.053 (2)0.051 (2)0.055 (2)0.0101 (19)−0.0048 (19)0.0123 (19)
C900.069 (3)0.070 (3)0.059 (3)0.015 (2)−0.015 (2)0.019 (2)
C910.072 (3)0.071 (3)0.081 (3)0.023 (3)−0.005 (3)0.032 (3)
C920.062 (3)0.052 (3)0.079 (3)0.019 (2)0.006 (2)0.021 (2)
Geometric parameters (Å, °) top
Zn1—Zn1'1.279 (4)C49—H490.9300
Zn1—O22.065 (3)C50—C511.364 (7)
Zn1—N12.066 (3)C50—H500.9300
Zn1—O12.069 (3)C51—C521.400 (5)
Zn1—N42.102 (4)C51—H510.9300
Zn1—S12.3403 (12)C52—C531.445 (6)
Zn1—Zn23.1388 (7)C53—H530.9300
Zn2—O22.064 (3)C55—C601.386 (6)
Zn2—N82.080 (4)C55—C561.384 (6)
Zn2—O12.086 (3)C56—C571.396 (7)
Zn2—N52.099 (3)C56—H560.9300
Zn2—S22.3522 (11)C57—C581.385 (8)
Zn3—O42.051 (2)C57—H570.9300
Zn3—O32.062 (2)C58—C591.352 (8)
Zn3—N92.062 (3)C58—H580.9300
Zn3—N122.086 (4)C59—C601.378 (6)
Zn3—S32.3413 (11)C59—H590.9300
Zn3—Zn43.1272 (6)C60—H600.9300
Zn4—O42.063 (2)C61—C621.351 (8)
Zn4—O32.069 (2)C61—C651.407 (9)
Zn4—N142.088 (3)C61—H610.9300
Zn4—N132.088 (3)C62—H620.9300
Zn4—S42.3595 (10)C63—C641.398 (7)
S1—C81.741 (4)C63—H630.9300
S2—C311.749 (4)C64—C691.392 (8)
S3—C541.745 (4)C64—C651.405 (8)
S4—C771.747 (4)C65—C661.439 (9)
O1—C11.337 (4)C66—C671.333 (13)
O2—C241.343 (4)C66—H660.9300
O3—C471.337 (4)C67—C681.361 (13)
O4—C701.334 (4)C67—H670.9300
N1—C71.276 (5)C68—C691.347 (9)
N1—N21.403 (5)C68—H680.9300
N2—C81.307 (5)C69—H690.9300
N3—C81.366 (5)C70—C711.404 (5)
N3—C91.406 (5)C70—C751.413 (5)
N3—H3N0.8600C71—C721.375 (6)
N5—C301.286 (5)C71—H710.9300
N5—N61.390 (4)C72—C731.386 (7)
N4—C151.322 (7)C72—H720.9300
N4—C161.337 (7)C73—C741.381 (6)
N6—C311.313 (5)C73—H730.9300
N7—C311.373 (5)C74—C751.410 (5)
N7—C321.404 (5)C74—H740.9300
N7—H7N0.8600C75—C761.433 (5)
N8—C381.318 (6)C76—H760.9300
N8—C421.379 (6)C78—C791.387 (6)
N9—C531.289 (5)C78—C831.404 (6)
N9—N101.407 (4)C79—C801.391 (6)
N10—C541.297 (5)C79—H790.9300
N11—C541.376 (5)C80—C811.387 (7)
N11—C551.412 (5)C80—H800.9300
N11—H11N0.8600C81—C821.376 (7)
N12—C631.325 (6)C81—H810.9300
N12—C621.366 (6)C82—C831.379 (6)
N13—C841.324 (5)C82—H820.9300
N13—C881.376 (5)C83—H830.9300
N14—C761.291 (5)C84—C851.396 (7)
N14—N151.393 (4)C84—H840.9300
N15—C771.305 (5)C85—C861.382 (7)
N16—C771.367 (5)C85—H850.9300
N16—C781.404 (5)C86—C871.390 (7)
N16—H16N0.8600C86—H860.9300
C1—C21.408 (6)C87—C921.401 (6)
C1—C61.406 (6)C87—C881.418 (6)
C2—C31.373 (6)C88—C891.410 (6)
C2—H20.9300C89—C901.363 (6)
C3—C41.361 (7)C89—H890.9300
C3—H30.9300C90—C911.404 (7)
C4—C51.369 (7)C90—H900.9300
C4—H40.9300C91—C921.353 (7)
C5—C61.417 (5)C91—H910.9300
C5—H50.9300C92—H920.9300
C6—C71.441 (6)N17—C931.3900
C7—H70.9300N17—C971.3900
C9—C101.378 (7)C93—C941.3900
C9—C141.393 (6)C93—H93A0.9300
C10—C111.405 (8)C94—C951.3900
C10—H100.9300C94—H94A0.9300
C11—C121.349 (9)C95—C961.3900
C11—H110.9300C95—H95A0.9300
C12—C131.348 (8)C96—C971.3900
C12—H120.9300C96—C1011.3900
C13—C141.381 (7)C97—C981.3900
C13—H130.9300C98—C991.3900
C14—H140.9300C98—H98A0.9300
C15—C191.424 (7)C99—C1001.3900
C15—H150.9300C99—H99A0.9300
C16—C171.348 (9)C100—C1011.3900
C16—H160.9300C100—H10B0.9300
C17—C181.451 (11)C101—H10C0.9300
C17—H170.9300C102—N181.3900
C18—C191.378 (9)C102—C1061.3900
C18—C231.383 (10)C102—H10A0.9300
C19—C201.400 (9)N18—C1031.3900
C20—C211.372 (11)C103—C1041.3900
C20—H200.9300C103—H10D0.9300
C21—C221.330 (15)C104—C1051.3900
C21—H210.9300C104—H10E0.9300
C22—C231.360 (15)C105—C1061.3900
C22—H220.9300C105—C1101.3900
C23—H230.9300C106—C1071.3900
C24—C251.394 (5)C107—C1081.3900
C24—C291.414 (6)C107—H10F0.9300
C25—C261.390 (6)C108—C1091.3900
C25—H250.9300C108—H10G0.9300
C26—C271.376 (7)C109—C1101.3900
C26—H260.9300C109—H10H0.9300
C27—C281.366 (6)C110—H11A0.9300
C27—H270.9300N1'—C1'1.3900
C28—C291.402 (5)N1'—C5'1.3900
C28—H280.9300C1'—C2'1.3900
C29—C301.441 (6)C1'—H1'A0.9300
C30—H300.9300C2'—C3'1.3900
C32—C371.384 (6)C2'—H2'A0.9300
C32—C331.386 (6)C3'—C4'1.3900
C33—C341.383 (6)C3'—H3'A0.9300
C33—H330.9300C4'—C5'1.3900
C34—C351.373 (7)C4'—C9'1.3900
C34—H340.9300C5'—C6'1.3900
C35—C361.353 (7)C6'—C7'1.3900
C35—H350.9300C6'—H6'A0.9300
C36—C371.370 (6)C7'—C8'1.3900
C36—H360.9300C7'—H7'A0.9300
C37—H370.9300C8'—C9'1.3900
C38—C391.381 (8)C8'—H8'A0.9300
C38—H380.9300C9'—H9'A0.9300
C39—C401.384 (9)C10'—N2'1.3900
C39—H390.9300C10'—C14'1.3900
C40—C411.406 (8)C10'—H10I0.9300
C40—H400.9300N2'—C11'1.3900
C41—C461.409 (8)C11'—C12'1.3900
C41—C421.422 (7)C11'—H11B0.9300
C42—C431.397 (7)C12'—C13'1.3900
C43—C441.361 (7)C12'—H12A0.9300
C43—H430.9300C13'—C14'1.3900
C44—C451.374 (9)C13'—C18'1.3900
C44—H440.9300C14'—C15'1.3900
C45—C461.351 (9)C15'—C16'1.3900
C45—H450.9300C15'—H15A0.9300
C46—H460.9300C16'—C17'1.3900
C47—C481.398 (5)C16'—H16A0.9300
C47—C521.408 (5)C17'—C18'1.3900
C48—C491.370 (6)C17'—H17A0.9300
C48—H480.9300C18'—H18B0.9300
C49—C501.389 (7)
Zn1'—Zn1—O272.67 (17)C46—C45—H45119.6
Zn1'—Zn1—N183.57 (19)C44—C45—H45119.6
O2—Zn1—N1153.81 (14)C45—C46—C41120.0 (6)
Zn1'—Zn1—O172.35 (17)C45—C46—H46120.0
O2—Zn1—O175.49 (11)C41—C46—H46120.0
N1—Zn1—O187.10 (12)O3—C47—C48120.3 (3)
Zn1'—Zn1—N4169.91 (19)O3—C47—C52121.9 (3)
O2—Zn1—N497.92 (14)C48—C47—C52117.7 (3)
N1—Zn1—N4104.88 (16)C49—C48—C47122.0 (4)
O1—Zn1—N4102.17 (15)C49—C48—H48119.0
Zn1'—Zn1—S176.90 (16)C47—C48—H48119.0
O2—Zn1—S1102.00 (8)C48—C49—C50120.4 (4)
N1—Zn1—S182.65 (9)C48—C49—H49119.8
O1—Zn1—S1148.46 (9)C50—C49—H49119.8
N4—Zn1—S1109.27 (13)C51—C50—C49118.6 (4)
Zn1'—Zn1—Zn284.53 (15)C51—C50—H50120.7
O2—Zn1—Zn240.50 (7)C49—C50—H50120.7
N1—Zn1—Zn2127.95 (9)C50—C51—C52122.4 (4)
O1—Zn1—Zn241.15 (7)C50—C51—H51118.8
N4—Zn1—Zn285.88 (12)C52—C51—H51118.8
S1—Zn1—Zn2142.20 (4)C51—C52—C47118.8 (4)
O2—Zn2—N896.29 (13)C51—C52—C53115.8 (4)
O2—Zn2—O175.16 (10)C47—C52—C53125.3 (3)
N8—Zn2—O1106.41 (13)N9—C53—C52126.5 (3)
O2—Zn2—N585.80 (11)N9—C53—H53116.7
N8—Zn2—N5116.88 (14)C52—C53—H53116.7
O1—Zn2—N5134.27 (13)N10—C54—N11118.7 (3)
O2—Zn2—S2156.31 (10)N10—C54—S3127.8 (3)
N8—Zn2—S2107.37 (11)N11—C54—S3113.5 (3)
O1—Zn2—S298.58 (8)C60—C55—C56118.5 (4)
N5—Zn2—S282.59 (9)C60—C55—N11117.8 (4)
O2—Zn2—Zn140.54 (7)C56—C55—N11123.6 (4)
N8—Zn2—Zn1120.87 (10)C55—C56—C57119.9 (5)
O1—Zn2—Zn140.73 (8)C55—C56—H56120.1
N5—Zn2—Zn1100.60 (9)C57—C56—H56120.1
S2—Zn2—Zn1122.10 (4)C56—C57—C58120.1 (5)
O4—Zn3—O375.88 (10)C56—C57—H57120.0
O4—Zn3—N9153.59 (13)C58—C57—H57120.0
O3—Zn3—N987.39 (11)C59—C58—C57119.9 (5)
O4—Zn3—N1295.64 (12)C59—C58—H58120.0
O3—Zn3—N1299.50 (13)C57—C58—H58120.0
N9—Zn3—N12107.32 (13)C58—C59—C60120.4 (5)
O4—Zn3—S3103.30 (7)C58—C59—H59119.8
O3—Zn3—S3153.57 (9)C60—C59—H59119.8
N9—Zn3—S382.72 (9)C59—C60—C55121.1 (5)
N12—Zn3—S3106.83 (11)C59—C60—H60119.4
O4—Zn3—Zn440.67 (7)C55—C60—H60119.4
O3—Zn3—Zn440.89 (7)C62—C61—C65120.0 (6)
N9—Zn3—Zn4128.12 (9)C62—C61—H61120.0
N12—Zn3—Zn483.40 (10)C65—C61—H61120.0
S3—Zn3—Zn4143.93 (3)C61—C62—N12122.6 (5)
O4—Zn4—O375.45 (9)C61—C62—H62118.7
O4—Zn4—N1485.41 (11)N12—C62—H62118.7
O3—Zn4—N14135.30 (11)N12—C63—C64124.6 (5)
O4—Zn4—N1395.79 (12)N12—C63—H63117.7
O3—Zn4—N13104.84 (12)C64—C63—H63117.7
N14—Zn4—N13117.17 (12)C69—C64—C63123.2 (6)
O4—Zn4—S4157.53 (9)C69—C64—C65119.8 (5)
O3—Zn4—S499.71 (8)C63—C64—C65117.0 (5)
N14—Zn4—S483.02 (9)C64—C65—C61118.3 (5)
N13—Zn4—S4106.63 (9)C64—C65—C66116.6 (7)
O4—Zn4—Zn340.37 (7)C61—C65—C66125.1 (7)
O3—Zn4—Zn340.71 (7)C67—C66—C65121.2 (8)
N14—Zn4—Zn3101.58 (8)C67—C66—H66119.4
N13—Zn4—Zn3118.96 (9)C65—C66—H66119.4
S4—Zn4—Zn3124.14 (3)C66—C67—C68120.4 (7)
C8—S1—Zn193.11 (14)C66—C67—H67119.8
C31—S2—Zn294.85 (14)C68—C67—H67119.8
C54—S3—Zn393.71 (13)C69—C68—C67121.6 (8)
C77—S4—Zn494.44 (13)C69—C68—H68119.2
C1—O1—Zn1130.4 (3)C67—C68—H68119.2
C1—O1—Zn2130.5 (2)C68—C69—C64120.3 (8)
Zn1—O1—Zn298.12 (10)C68—C69—H69119.9
C24—O2—Zn2126.6 (2)C64—C69—H69119.9
C24—O2—Zn1123.8 (2)O4—C70—C71120.0 (3)
Zn2—O2—Zn198.96 (11)O4—C70—C75121.7 (3)
C47—O3—Zn3130.8 (2)C71—C70—C75118.2 (3)
C47—O3—Zn4130.4 (2)C72—C71—C70121.5 (4)
Zn3—O3—Zn498.40 (10)C72—C71—H71119.3
C70—O4—Zn3125.4 (2)C70—C71—H71119.3
C70—O4—Zn4126.6 (2)C71—C72—C73121.1 (4)
Zn3—O4—Zn498.96 (10)C71—C72—H72119.5
C7—N1—N2114.0 (3)C73—C72—H72119.5
C7—N1—Zn1127.7 (3)C74—C73—C72118.4 (4)
N2—N1—Zn1118.2 (2)C74—C73—H73120.8
C8—N2—N1112.5 (3)C72—C73—H73120.8
C8—N3—C9128.8 (4)C73—C74—C75122.1 (4)
C8—N3—H3N115.6C73—C74—H74119.0
C9—N3—H3N115.6C75—C74—H74119.0
C30—N5—N6113.3 (3)C70—C75—C74118.7 (4)
C30—N5—Zn2125.8 (3)C70—C75—C76124.3 (3)
N6—N5—Zn2120.5 (2)C74—C75—C76117.0 (4)
C15—N4—C16118.2 (5)N14—C76—C75126.3 (4)
C15—N4—Zn1120.5 (4)N14—C76—H76116.9
C16—N4—Zn1121.0 (4)C75—C76—H76116.9
C31—N6—N5113.6 (3)N15—C77—N16118.1 (3)
C31—N7—C32128.6 (3)N15—C77—S4127.9 (3)
C31—N7—H7N115.7N16—C77—S4114.0 (3)
C32—N7—H7N115.7C79—C78—N16123.5 (4)
C38—N8—C42118.1 (4)C79—C78—C83119.5 (4)
C38—N8—Zn2115.9 (4)N16—C78—C83116.9 (4)
C42—N8—Zn2126.0 (3)C78—C79—C80119.5 (4)
C53—N9—N10113.2 (3)C78—C79—H79120.2
C53—N9—Zn3127.7 (3)C80—C79—H79120.2
N10—N9—Zn3119.1 (2)C81—C80—C79120.6 (5)
C54—N10—N9113.0 (3)C81—C80—H80119.7
C54—N11—C55127.3 (3)C79—C80—H80119.7
C54—N11—H11N116.4C82—C81—C80119.8 (5)
C55—N11—H11N116.4C82—C81—H81120.1
C63—N12—C62117.5 (4)C80—C81—H81120.1
C63—N12—Zn3121.8 (3)C83—C82—C81120.5 (5)
C62—N12—Zn3120.3 (3)C83—C82—H82119.8
C84—N13—C88118.7 (4)C81—C82—H82119.8
C84—N13—Zn4115.8 (3)C82—C83—C78120.1 (4)
C88—N13—Zn4125.4 (3)C82—C83—H83120.0
C76—N14—N15113.5 (3)C78—C83—H83120.0
C76—N14—Zn4125.9 (3)N13—C84—C85123.5 (4)
N15—N14—Zn4120.0 (2)N13—C84—H84118.2
C77—N15—N14114.3 (3)C85—C84—H84118.2
C77—N16—C78128.5 (3)C86—C85—C84118.4 (4)
C77—N16—H16N115.7C86—C85—H85120.8
C78—N16—H16N115.7C84—C85—H85120.8
O1—C1—C2120.2 (4)C87—C86—C85120.1 (4)
O1—C1—C6121.8 (4)C87—C86—H86120.0
C2—C1—C6117.9 (3)C85—C86—H86120.0
C3—C2—C1121.5 (4)C86—C87—C92122.4 (4)
C3—C2—H2119.3C86—C87—C88118.3 (4)
C1—C2—H2119.3C92—C87—C88119.3 (4)
C4—C3—C2120.7 (5)N13—C88—C89120.0 (4)
C4—C3—H3119.6N13—C88—C87121.0 (4)
C2—C3—H3119.6C89—C88—C87118.9 (4)
C3—C4—C5119.8 (4)C90—C89—C88120.0 (4)
C3—C4—H4120.1C90—C89—H89120.0
C5—C4—H4120.1C88—C89—H89120.0
C4—C5—C6121.4 (4)C89—C90—C91120.6 (5)
C4—C5—H5119.3C89—C90—H90119.7
C6—C5—H5119.3C91—C90—H90119.7
C1—C6—C5118.6 (4)C92—C91—C90120.6 (4)
C1—C6—C7125.4 (3)C92—C91—H91119.7
C5—C6—C7115.8 (4)C90—C91—H91119.7
N1—C7—C6126.6 (4)C91—C92—C87120.5 (5)
N1—C7—H7116.7C91—C92—H92119.7
C6—C7—H7116.7C87—C92—H92119.7
N2—C8—N3117.6 (4)C93—N17—C97120.0
N2—C8—S1127.9 (3)N17—C93—C94120.0
N3—C8—S1114.5 (3)N17—C93—H93A120.0
C10—C9—C14119.1 (4)C94—C93—H93A120.0
C10—C9—N3123.2 (4)C95—C94—C93120.0
C14—C9—N3117.7 (4)C95—C94—H94A120.0
C9—C10—C11118.0 (5)C93—C94—H94A120.0
C9—C10—H10121.0C94—C95—C96120.0
C11—C10—H10121.0C94—C95—H95A120.0
C12—C11—C10122.6 (6)C96—C95—H95A120.0
C12—C11—H11118.7C97—C96—C95120.0
C10—C11—H11118.7C97—C96—C101120.0
C13—C12—C11118.9 (5)C95—C96—C101120.0
C13—C12—H12120.6C98—C97—C96120.0
C11—C12—H12120.6C98—C97—N17120.0
C12—C13—C14121.2 (5)C96—C97—N17120.0
C12—C13—H13119.4C99—C98—C97120.0
C14—C13—H13119.4C99—C98—H98A120.0
C13—C14—C9120.2 (5)C97—C98—H98A120.0
C13—C14—H14119.9C98—C99—C100120.0
C9—C14—H14119.9C98—C99—H99A120.0
N4—C15—C19123.5 (5)C100—C99—H99A120.0
N4—C15—H15118.3C101—C100—C99120.0
C19—C15—H15118.3C101—C100—H10B120.0
N4—C16—C17123.2 (7)C99—C100—H10B120.0
N4—C16—H16118.4C100—C101—C96120.0
C17—C16—H16118.4C100—C101—H10C120.0
C16—C17—C18120.3 (6)C96—C101—H10C120.0
C16—C17—H17119.9N18—C102—C106120.0
C18—C17—H17119.9N18—C102—H10A120.0
C19—C18—C23119.1 (9)C106—C102—H10A120.0
C19—C18—C17116.1 (6)C102—N18—C103120.0
C23—C18—C17124.8 (8)C104—C103—N18120.0
C18—C19—C20119.8 (7)C104—C103—H10D120.0
C18—C19—C15118.6 (6)N18—C103—H10D120.0
C20—C19—C15121.5 (7)C105—C104—C103120.0
C21—C20—C19117.9 (10)C105—C104—H10E120.0
C21—C20—H20121.1C103—C104—H10E120.0
C19—C20—H20121.1C104—C105—C106120.0
C22—C21—C20122.9 (10)C104—C105—C110120.0
C22—C21—H21118.6C106—C105—C110120.0
C20—C21—H21118.6C107—C106—C105120.0
C21—C22—C23119.5 (9)C107—C106—C102120.0
C21—C22—H22120.2C105—C106—C102120.0
C23—C22—H22120.2C106—C107—C108120.0
C22—C23—C18120.9 (10)C106—C107—H10F120.0
C22—C23—H23119.6C108—C107—H10F120.0
C18—C23—H23119.6C109—C108—C107120.0
O2—C24—C25119.1 (4)C109—C108—H10G120.0
O2—C24—C29121.6 (3)C107—C108—H10G120.0
C25—C24—C29119.3 (3)C108—C109—C110120.0
C26—C25—C24120.4 (4)C108—C109—H10H120.0
C26—C25—H25119.8C110—C109—H10H120.0
C24—C25—H25119.8C109—C110—C105120.0
C27—C26—C25120.6 (4)C109—C110—H11A120.0
C27—C26—H26119.7C105—C110—H11A120.0
C25—C26—H26119.7C1'—N1'—C5'120.0
C28—C27—C26119.3 (4)N1'—C1'—C2'120.0
C28—C27—H27120.3N1'—C1'—H1'A120.0
C26—C27—H27120.3C2'—C1'—H1'A120.0
C27—C28—C29122.3 (4)C1'—C2'—C3'120.0
C27—C28—H28118.8C1'—C2'—H2'A120.0
C29—C28—H28118.8C3'—C2'—H2'A120.0
C28—C29—C24118.0 (4)C4'—C3'—C2'120.0
C28—C29—C30117.5 (4)C4'—C3'—H3'A120.0
C24—C29—C30124.5 (3)C2'—C3'—H3'A120.0
N5—C30—C29126.7 (4)C5'—C4'—C3'120.0
N5—C30—H30116.7C5'—C4'—C9'120.0
C29—C30—H30116.7C3'—C4'—C9'120.0
N6—C31—N7118.3 (3)C6'—C5'—C4'120.0
N6—C31—S2127.8 (3)C6'—C5'—N1'120.0
N7—C31—S2113.8 (3)C4'—C5'—N1'120.0
C37—C32—C33118.8 (4)C7'—C6'—C5'120.0
C37—C32—N7117.8 (4)C7'—C6'—H6'A120.0
C33—C32—N7123.3 (4)C5'—C6'—H6'A120.0
C34—C33—C32118.8 (4)C6'—C7'—C8'120.0
C34—C33—H33120.6C6'—C7'—H7'A120.0
C32—C33—H33120.6C8'—C7'—H7'A120.0
C35—C34—C33121.9 (5)C7'—C8'—C9'120.0
C35—C34—H34119.1C7'—C8'—H8'A120.0
C33—C34—H34119.1C9'—C8'—H8'A120.0
C36—C35—C34118.8 (4)C8'—C9'—C4'120.0
C36—C35—H35120.6C8'—C9'—H9'A120.0
C34—C35—H35120.6C4'—C9'—H9'A120.0
C35—C36—C37120.9 (5)N2'—C10'—C14'120.0
C35—C36—H36119.6N2'—C10'—H10I120.0
C37—C36—H36119.6C14'—C10'—H10I120.0
C36—C37—C32120.9 (4)C11'—N2'—C10'120.0
C36—C37—H37119.5N2'—C11'—C12'120.0
C32—C37—H37119.5N2'—C11'—H11B120.0
N8—C38—C39124.9 (6)C12'—C11'—H11B120.0
N8—C38—H38117.5C11'—C12'—C13'120.0
C39—C38—H38117.5C11'—C12'—H12A120.0
C38—C39—C40118.2 (6)C13'—C12'—H12A120.0
C38—C39—H39120.9C14'—C13'—C12'120.0
C40—C39—H39120.9C14'—C13'—C18'120.0
C39—C40—C41119.7 (6)C12'—C13'—C18'120.0
C39—C40—H40120.2C15'—C14'—C13'120.0
C41—C40—H40120.2C15'—C14'—C10'120.0
C46—C41—C40122.9 (6)C13'—C14'—C10'120.0
C46—C41—C42119.1 (5)C14'—C15'—C16'120.0
C40—C41—C42118.0 (5)C14'—C15'—H15A120.0
N8—C42—C43120.4 (4)C16'—C15'—H15A120.0
N8—C42—C41121.0 (4)C17'—C16'—C15'120.0
C43—C42—C41118.5 (5)C17'—C16'—H16A120.0
C44—C43—C42120.0 (6)C15'—C16'—H16A120.0
C44—C43—H43120.0C18'—C17'—C16'120.0
C42—C43—H43120.0C18'—C17'—H17A120.0
C43—C44—C45121.5 (6)C16'—C17'—H17A120.0
C43—C44—H44119.3C17'—C18'—C13'120.0
C45—C44—H44119.3C17'—C18'—H18B120.0
C46—C45—C44120.8 (6)C13'—C18'—H18B120.0
Zn1'—Zn1—Zn2—O2−69.6 (2)C14—C9—C10—C11−0.6 (8)
N1—Zn1—Zn2—O2−147.04 (19)N3—C9—C10—C11−178.2 (5)
O1—Zn1—Zn2—O2−138.91 (19)C9—C10—C11—C120.4 (9)
N4—Zn1—Zn2—O2107.28 (17)C10—C11—C12—C130.0 (9)
S1—Zn1—Zn2—O2−9.26 (14)C11—C12—C13—C14−0.1 (9)
Zn1'—Zn1—Zn2—N8−9.75 (19)C12—C13—C14—C9−0.2 (8)
O2—Zn1—Zn2—N859.85 (17)C10—C9—C14—C130.5 (7)
N1—Zn1—Zn2—N8−87.19 (19)N3—C9—C14—C13178.2 (4)
O1—Zn1—Zn2—N8−79.06 (18)C16—N4—C15—C190.1 (8)
N4—Zn1—Zn2—N8167.13 (16)Zn1—N4—C15—C19−174.2 (4)
S1—Zn1—Zn2—N850.58 (14)C15—N4—C16—C171.4 (9)
Zn1'—Zn1—Zn2—O169.3 (2)Zn1—N4—C16—C17175.6 (5)
O2—Zn1—Zn2—O1138.91 (19)N4—C16—C17—C18−1.0 (11)
N1—Zn1—Zn2—O1−8.13 (19)C16—C17—C18—C19−0.8 (10)
N4—Zn1—Zn2—O1−113.81 (17)C16—C17—C18—C23−179.8 (7)
S1—Zn1—Zn2—O1129.65 (15)C23—C18—C19—C20−0.3 (9)
Zn1'—Zn1—Zn2—N5−140.12 (18)C17—C18—C19—C20−179.4 (6)
O2—Zn1—Zn2—N5−70.52 (16)C23—C18—C19—C15−178.8 (6)
N1—Zn1—Zn2—N5142.44 (17)C17—C18—C19—C152.1 (8)
O1—Zn1—Zn2—N5150.56 (16)N4—C15—C19—C18−1.9 (8)
N4—Zn1—Zn2—N536.76 (14)N4—C15—C19—C20179.6 (5)
S1—Zn1—Zn2—N5−79.79 (11)C18—C19—C20—C210.3 (10)
Zn1'—Zn1—Zn2—S2132.02 (15)C15—C19—C20—C21178.7 (6)
O2—Zn1—Zn2—S2−158.38 (13)C19—C20—C21—C22−1.2 (13)
N1—Zn1—Zn2—S254.58 (15)C20—C21—C22—C232.1 (15)
O1—Zn1—Zn2—S262.71 (14)C21—C22—C23—C18−2.1 (14)
N4—Zn1—Zn2—S2−51.10 (11)C19—C18—C23—C221.2 (11)
S1—Zn1—Zn2—S2−167.64 (7)C17—C18—C23—C22−179.8 (8)
O3—Zn3—Zn4—O4140.56 (17)Zn2—O2—C24—C25−150.7 (3)
N9—Zn3—Zn4—O4146.48 (17)Zn1—O2—C24—C2572.4 (5)
N12—Zn3—Zn4—O4−106.65 (15)Zn2—O2—C24—C2929.3 (5)
S3—Zn3—Zn4—O43.00 (13)Zn1—O2—C24—C29−107.5 (4)
O4—Zn3—Zn4—O3−140.56 (17)O2—C24—C25—C26−179.8 (4)
N9—Zn3—Zn4—O35.91 (17)C29—C24—C25—C260.2 (6)
N12—Zn3—Zn4—O3112.78 (15)C24—C25—C26—C27−0.6 (7)
S3—Zn3—Zn4—O3−137.57 (14)C25—C26—C27—C281.5 (8)
O4—Zn3—Zn4—N1468.47 (15)C26—C27—C28—C29−2.0 (8)
O3—Zn3—Zn4—N14−150.96 (15)C27—C28—C29—C241.6 (7)
N9—Zn3—Zn4—N14−145.05 (15)C27—C28—C29—C30−177.3 (4)
N12—Zn3—Zn4—N14−38.18 (13)O2—C24—C29—C28179.3 (4)
S3—Zn3—Zn4—N1471.47 (11)C25—C24—C29—C28−0.7 (6)
O4—Zn3—Zn4—N13−61.78 (15)O2—C24—C29—C30−1.9 (6)
O3—Zn3—Zn4—N1378.79 (15)C25—C24—C29—C30178.2 (4)
N9—Zn3—Zn4—N1384.70 (16)N6—N5—C30—C29−178.3 (4)
N12—Zn3—Zn4—N13−168.43 (13)Zn2—N5—C30—C29−5.8 (6)
S3—Zn3—Zn4—N13−58.78 (12)C28—C29—C30—N5168.5 (4)
O4—Zn3—Zn4—S4157.84 (12)C24—C29—C30—N5−10.4 (7)
O3—Zn3—Zn4—S4−61.60 (12)N5—N6—C31—N7−179.2 (4)
N9—Zn3—Zn4—S4−55.68 (13)N5—N6—C31—S20.2 (6)
N12—Zn3—Zn4—S451.19 (10)C32—N7—C31—N6−1.8 (7)
S3—Zn3—Zn4—S4160.84 (7)C32—N7—C31—S2178.7 (4)
Zn1'—Zn1—S1—C8−101.1 (2)Zn2—S2—C31—N6−5.1 (4)
O2—Zn1—S1—C8−169.88 (18)Zn2—S2—C31—N7174.3 (3)
N1—Zn1—S1—C8−16.04 (19)C31—N7—C32—C37146.0 (5)
O1—Zn1—S1—C8−88.1 (2)C31—N7—C32—C33−36.9 (7)
N4—Zn1—S1—C887.21 (19)C37—C32—C33—C34−0.6 (7)
Zn2—Zn1—S1—C8−163.74 (15)N7—C32—C33—C34−177.6 (4)
O2—Zn2—S2—C3166.7 (2)C32—C33—C34—C350.0 (8)
N8—Zn2—S2—C31−110.52 (19)C33—C34—C35—C360.4 (8)
O1—Zn2—S2—C31139.20 (18)C34—C35—C36—C37−0.4 (8)
N5—Zn2—S2—C315.39 (18)C35—C36—C37—C32−0.2 (8)
Zn1—Zn2—S2—C31103.29 (16)C33—C32—C37—C360.7 (7)
O4—Zn3—S3—C54166.95 (17)N7—C32—C37—C36177.9 (4)
O3—Zn3—S3—C5482.0 (2)C42—N8—C38—C39−0.6 (9)
N9—Zn3—S3—C5413.11 (18)Zn2—N8—C38—C39179.4 (5)
N12—Zn3—S3—C54−92.85 (18)N8—C38—C39—C401.3 (11)
Zn4—Zn3—S3—C54164.95 (15)C38—C39—C40—C41−0.2 (10)
O4—Zn4—S4—C77−63.0 (2)C39—C40—C41—C46178.8 (6)
O3—Zn4—S4—C77−138.32 (16)C39—C40—C41—C42−1.5 (9)
N14—Zn4—S4—C77−3.44 (16)C38—N8—C42—C43179.7 (5)
N13—Zn4—S4—C77112.89 (16)Zn2—N8—C42—C43−0.3 (6)
Zn3—Zn4—S4—C77−102.72 (14)C38—N8—C42—C41−1.2 (7)
Zn1'—Zn1—O1—C188.6 (4)Zn2—N8—C42—C41178.8 (4)
O2—Zn1—O1—C1164.7 (4)C46—C41—C42—N8−178.0 (5)
N1—Zn1—O1—C14.4 (4)C40—C41—C42—N82.2 (8)
N4—Zn1—O1—C1−100.2 (3)C46—C41—C42—C431.1 (8)
S1—Zn1—O1—C175.3 (4)C40—C41—C42—C43−178.7 (5)
Zn2—Zn1—O1—C1−169.2 (4)N8—C42—C43—C44178.6 (5)
Zn1'—Zn1—O1—Zn2−102.24 (19)C41—C42—C43—C44−0.5 (8)
O2—Zn1—O1—Zn2−26.16 (12)C42—C43—C44—C45−0.4 (10)
N1—Zn1—O1—Zn2173.59 (15)C43—C44—C45—C460.9 (12)
N4—Zn1—O1—Zn268.99 (16)C44—C45—C46—C41−0.3 (11)
S1—Zn1—O1—Zn2−115.54 (13)C40—C41—C46—C45179.1 (6)
O2—Zn2—O1—C1−164.6 (4)C42—C41—C46—C45−0.7 (9)
N8—Zn2—O1—C1−72.3 (4)Zn3—O3—C47—C48176.9 (3)
N5—Zn2—O1—C1126.7 (3)Zn4—O3—C47—C48−12.1 (6)
S2—Zn2—O1—C138.7 (4)Zn3—O3—C47—C52−2.4 (6)
Zn1—Zn2—O1—C1169.2 (4)Zn4—O3—C47—C52168.6 (3)
O2—Zn2—O1—Zn126.23 (12)O3—C47—C48—C49179.6 (4)
N8—Zn2—O1—Zn1118.53 (14)C52—C47—C48—C49−1.1 (7)
N5—Zn2—O1—Zn1−42.4 (2)C47—C48—C49—C500.7 (8)
S2—Zn2—O1—Zn1−130.42 (10)C48—C49—C50—C51−0.4 (9)
N8—Zn2—O2—C2483.4 (3)C49—C50—C51—C520.6 (9)
O1—Zn2—O2—C24−171.2 (4)C50—C51—C52—C47−1.0 (8)
N5—Zn2—O2—C24−33.2 (3)C50—C51—C52—C53175.1 (5)
S2—Zn2—O2—C24−93.9 (4)O3—C47—C52—C51−179.5 (4)
Zn1—Zn2—O2—C24−144.9 (4)C48—C47—C52—C511.2 (6)
N8—Zn2—O2—Zn1−131.69 (14)O3—C47—C52—C534.7 (7)
O1—Zn2—O2—Zn1−26.34 (12)C48—C47—C52—C53−174.6 (4)
N5—Zn2—O2—Zn1111.69 (14)N10—N9—C53—C52174.2 (4)
S2—Zn2—O2—Zn151.0 (2)Zn3—N9—C53—C52−6.8 (7)
Zn1'—Zn1—O2—C24−111.5 (3)C51—C52—C53—N9−175.8 (4)
N1—Zn1—O2—C24−137.3 (3)C47—C52—C53—N90.0 (7)
O1—Zn1—O2—C24172.8 (3)N9—N10—C54—N11176.5 (4)
N4—Zn1—O2—C2472.2 (3)N9—N10—C54—S3−1.7 (6)
S1—Zn1—O2—C24−39.5 (3)C55—N11—C54—N10−1.2 (7)
Zn2—Zn1—O2—C24146.3 (4)C55—N11—C54—S3177.2 (4)
Zn1'—Zn1—O2—Zn2102.21 (19)Zn3—S3—C54—N10−10.9 (4)
N1—Zn1—O2—Zn276.4 (3)Zn3—S3—C54—N11170.8 (3)
O1—Zn1—O2—Zn226.53 (12)C54—N11—C55—C60−145.8 (5)
N4—Zn1—O2—Zn2−74.06 (15)C54—N11—C55—C5637.4 (8)
S1—Zn1—O2—Zn2174.21 (9)C60—C55—C56—C571.4 (8)
O4—Zn3—O3—C47−161.7 (3)N11—C55—C56—C57178.1 (5)
N9—Zn3—O3—C47−2.3 (3)C55—C56—C57—C58−1.0 (9)
N12—Zn3—O3—C47104.9 (3)C56—C57—C58—C590.0 (9)
S3—Zn3—O3—C47−70.1 (4)C57—C58—C59—C600.6 (9)
Zn4—Zn3—O3—C47173.1 (4)C58—C59—C60—C55−0.2 (8)
O4—Zn3—O3—Zn425.27 (11)C56—C55—C60—C59−0.8 (8)
N9—Zn3—O3—Zn4−175.35 (13)N11—C55—C60—C59−177.7 (5)
N12—Zn3—O3—Zn4−68.22 (13)C65—C61—C62—N122.3 (9)
S3—Zn3—O3—Zn4116.80 (14)C63—N12—C62—C61−1.6 (7)
O4—Zn4—O3—C47161.7 (3)Zn3—N12—C62—C61−174.6 (4)
N14—Zn4—O3—C47−130.6 (3)C62—N12—C63—C64−0.3 (6)
N13—Zn4—O3—C4769.5 (3)Zn3—N12—C63—C64172.6 (3)
S4—Zn4—O3—C47−40.7 (3)N12—C63—C64—C69179.9 (4)
Zn3—Zn4—O3—C47−173.1 (4)N12—C63—C64—C651.3 (7)
O4—Zn4—O3—Zn3−25.16 (11)C69—C64—C65—C61−179.1 (5)
N14—Zn4—O3—Zn342.53 (19)C63—C64—C65—C61−0.5 (7)
N13—Zn4—O3—Zn3−117.39 (12)C69—C64—C65—C660.7 (7)
S4—Zn4—O3—Zn3132.39 (9)C63—C64—C65—C66179.3 (5)
O3—Zn3—O4—C70−173.9 (3)C62—C61—C65—C64−1.2 (9)
N9—Zn3—O4—C70133.8 (3)C62—C61—C65—C66179.0 (6)
N12—Zn3—O4—C70−75.5 (3)C64—C65—C66—C67−0.7 (9)
S3—Zn3—O4—C7033.3 (3)C61—C65—C66—C67179.2 (7)
Zn4—Zn3—O4—C70−148.5 (3)C65—C66—C67—C680.9 (12)
O3—Zn3—O4—Zn4−25.39 (11)C66—C67—C68—C69−1.1 (12)
N9—Zn3—O4—Zn4−77.6 (3)C67—C68—C69—C641.2 (11)
N12—Zn3—O4—Zn473.01 (14)C63—C64—C69—C68−179.5 (5)
S3—Zn3—O4—Zn4−178.19 (8)C65—C64—C69—C68−1.0 (8)
O3—Zn4—O4—C70173.3 (3)Zn3—O4—C70—C71−69.2 (4)
N14—Zn4—O4—C7034.1 (3)Zn4—O4—C70—C71150.8 (3)
N13—Zn4—O4—C70−82.8 (3)Zn3—O4—C70—C75111.4 (3)
S4—Zn4—O4—C7093.2 (3)Zn4—O4—C70—C75−28.6 (5)
Zn3—Zn4—O4—C70148.0 (4)O4—C70—C71—C72−178.7 (4)
O3—Zn4—O4—Zn325.34 (11)C75—C70—C71—C720.7 (6)
N14—Zn4—O4—Zn3−113.90 (13)C70—C71—C72—C73−0.3 (7)
N13—Zn4—O4—Zn3129.21 (12)C71—C72—C73—C74−1.5 (7)
S4—Zn4—O4—Zn3−54.8 (2)C72—C73—C74—C752.9 (7)
Zn1'—Zn1—N1—C7−82.8 (4)O4—C70—C75—C74−179.9 (4)
O2—Zn1—N1—C7−58.1 (5)C71—C70—C75—C740.7 (6)
O1—Zn1—N1—C7−10.3 (4)O4—C70—C75—C76−0.3 (6)
N4—Zn1—N1—C791.5 (4)C71—C70—C75—C76−179.7 (4)
S1—Zn1—N1—C7−160.4 (4)C73—C74—C75—C70−2.5 (6)
Zn2—Zn1—N1—C7−4.9 (5)C73—C74—C75—C76177.8 (4)
Zn1'—Zn1—N1—N2100.7 (4)N15—N14—C76—C75178.4 (4)
O2—Zn1—N1—N2125.4 (3)Zn4—N14—C76—C757.0 (6)
O1—Zn1—N1—N2173.3 (3)C70—C75—C76—N1411.5 (6)
N4—Zn1—N1—N2−84.9 (3)C74—C75—C76—N14−168.8 (4)
S1—Zn1—N1—N223.1 (3)N14—N15—C77—N16179.9 (4)
Zn2—Zn1—N1—N2178.6 (3)N14—N15—C77—S41.4 (5)
C7—N1—N2—C8162.6 (4)C78—N16—C77—N15−0.3 (7)
Zn1—N1—N2—C8−20.5 (5)C78—N16—C77—S4178.4 (4)
O2—Zn2—N5—C3021.2 (4)Zn4—S4—C77—N152.4 (4)
N8—Zn2—N5—C30−73.7 (4)Zn4—S4—C77—N16−176.2 (3)
O1—Zn2—N5—C3085.7 (4)C77—N16—C78—C7938.0 (7)
S2—Zn2—N5—C30−179.5 (4)C77—N16—C78—C83−144.2 (4)
Zn1—Zn2—N5—C3059.1 (4)N16—C78—C79—C80178.6 (4)
O2—Zn2—N5—N6−166.8 (3)C83—C78—C79—C800.8 (7)
N8—Zn2—N5—N698.3 (3)C78—C79—C80—C81−0.5 (7)
O1—Zn2—N5—N6−102.3 (3)C79—C80—C81—C82−0.1 (8)
S2—Zn2—N5—N6−7.5 (3)C80—C81—C82—C830.3 (8)
Zn1—Zn2—N5—N6−128.9 (3)C81—C82—C83—C780.1 (8)
Zn1'—Zn1—N4—C1561.6 (12)C79—C78—C83—C82−0.6 (7)
O2—Zn1—N4—C1582.3 (4)N16—C78—C83—C82−178.5 (4)
N1—Zn1—N4—C15−84.7 (4)C88—N13—C84—C850.9 (6)
O1—Zn1—N4—C155.5 (4)Zn4—N13—C84—C85−175.9 (4)
S1—Zn1—N4—C15−172.0 (3)N13—C84—C85—C86−1.0 (7)
Zn2—Zn1—N4—C1543.5 (4)C84—C85—C86—C870.0 (7)
Zn1'—Zn1—N4—C16−112.5 (11)C85—C86—C87—C92−178.6 (4)
O2—Zn1—N4—C16−91.8 (4)C85—C86—C87—C880.9 (7)
N1—Zn1—N4—C16101.2 (4)C84—N13—C88—C89178.6 (4)
O1—Zn1—N4—C16−168.6 (4)Zn4—N13—C88—C89−5.0 (5)
S1—Zn1—N4—C1613.9 (5)C84—N13—C88—C870.1 (5)
Zn2—Zn1—N4—C16−130.6 (4)Zn4—N13—C88—C87176.6 (3)
C30—N5—N6—C31179.2 (4)C86—C87—C88—N13−1.0 (6)
Zn2—N5—N6—C316.2 (5)C92—C87—C88—N13178.5 (4)
O2—Zn2—N8—C3862.9 (4)C86—C87—C88—C89−179.5 (4)
O1—Zn2—N8—C38−13.4 (4)C92—C87—C88—C890.0 (6)
N5—Zn2—N8—C38151.4 (4)N13—C88—C89—C90−177.0 (4)
S2—Zn2—N8—C38−118.2 (4)C87—C88—C89—C901.5 (6)
Zn1—Zn2—N8—C3828.5 (4)C88—C89—C90—C91−2.0 (7)
O2—Zn2—N8—C42−117.0 (4)C89—C90—C91—C921.1 (8)
O1—Zn2—N8—C42166.6 (3)C90—C91—C92—C870.4 (8)
N5—Zn2—N8—C42−28.6 (4)C86—C87—C92—C91178.5 (5)
S2—Zn2—N8—C4261.9 (4)C88—C87—C92—C91−0.9 (7)
Zn1—Zn2—N8—C42−151.5 (3)C97—N17—C93—C940.0
O4—Zn3—N9—C5356.8 (5)N17—C93—C94—C950.0
O3—Zn3—N9—C536.7 (4)C93—C94—C95—C960.0
N12—Zn3—N9—C53−92.5 (4)C94—C95—C96—C970.0
S3—Zn3—N9—C53162.1 (4)C94—C95—C96—C101180.0
Zn4—Zn3—N9—C532.8 (4)C95—C96—C97—C98180.0
O4—Zn3—N9—N10−124.3 (3)C101—C96—C97—C980.0
O3—Zn3—N9—N10−174.4 (3)C95—C96—C97—N170.0
N12—Zn3—N9—N1086.4 (3)C101—C96—C97—N17180.0
S3—Zn3—N9—N10−19.0 (3)C93—N17—C97—C98180.0
Zn4—Zn3—N9—N10−178.3 (2)C93—N17—C97—C960.0
C53—N9—N10—C54−164.0 (4)C96—C97—C98—C990.0
Zn3—N9—N10—C5417.0 (5)N17—C97—C98—C99180.0
O4—Zn3—N12—C63−86.6 (3)C97—C98—C99—C1000.0
O3—Zn3—N12—C63−10.0 (3)C98—C99—C100—C1010.0
N9—Zn3—N12—C6380.2 (3)C99—C100—C101—C960.0
S3—Zn3—N12—C63167.7 (3)C97—C96—C101—C1000.0
Zn4—Zn3—N12—C63−47.7 (3)C95—C96—C101—C100180.0
O4—Zn3—N12—C6286.1 (4)C106—C102—N18—C1030.0
O3—Zn3—N12—C62162.7 (3)C102—N18—C103—C1040.0
N9—Zn3—N12—C62−107.1 (3)N18—C103—C104—C1050.0
S3—Zn3—N12—C62−19.6 (4)C103—C104—C105—C1060.0
Zn4—Zn3—N12—C62125.0 (3)C103—C104—C105—C110180.0
O4—Zn4—N13—C84−63.4 (3)C104—C105—C106—C107180.0
O3—Zn4—N13—C8413.0 (3)C110—C105—C106—C1070.0
N14—Zn4—N13—C84−151.2 (3)C104—C105—C106—C1020.0
S4—Zn4—N13—C84118.1 (3)C110—C105—C106—C102180.0
Zn3—Zn4—N13—C84−28.4 (3)N18—C102—C106—C107180.0
O4—Zn4—N13—C88120.1 (3)N18—C102—C106—C1050.0
O3—Zn4—N13—C88−163.5 (3)C105—C106—C107—C1080.0
N14—Zn4—N13—C8832.2 (3)C102—C106—C107—C108180.0
S4—Zn4—N13—C88−58.4 (3)C106—C107—C108—C1090.0
Zn3—Zn4—N13—C88155.1 (3)C107—C108—C109—C1100.0
O4—Zn4—N14—C76−23.0 (3)C108—C109—C110—C1050.0
O3—Zn4—N14—C76−87.0 (4)C104—C105—C110—C109180.0
N13—Zn4—N14—C7671.1 (3)C106—C105—C110—C1090.0
S4—Zn4—N14—C76176.3 (3)C5'—N1'—C1'—C2'0.0
Zn3—Zn4—N14—C76−60.2 (3)N1'—C1'—C2'—C3'0.0
O4—Zn4—N14—N15166.1 (3)C1'—C2'—C3'—C4'0.0
O3—Zn4—N14—N15102.2 (3)C2'—C3'—C4'—C5'0.0
N13—Zn4—N14—N15−99.7 (3)C2'—C3'—C4'—C9'180.0
S4—Zn4—N14—N155.5 (3)C3'—C4'—C5'—C6'180.0
Zn3—Zn4—N14—N15129.0 (3)C9'—C4'—C5'—C6'0.0
C76—N14—N15—C77−177.3 (3)C3'—C4'—C5'—N1'0.0
Zn4—N14—N15—C77−5.4 (4)C9'—C4'—C5'—N1'180.0
Zn1—O1—C1—C2−176.8 (3)C1'—N1'—C5'—C6'180.0
Zn2—O1—C1—C217.3 (6)C1'—N1'—C5'—C4'0.0
Zn1—O1—C1—C61.8 (6)C4'—C5'—C6'—C7'0.0
Zn2—O1—C1—C6−164.1 (3)N1'—C5'—C6'—C7'180.0
O1—C1—C2—C3−179.8 (4)C5'—C6'—C7'—C8'0.0
C6—C1—C2—C31.6 (6)C6'—C7'—C8'—C9'0.0
C1—C2—C3—C4−0.4 (7)C7'—C8'—C9'—C4'0.0
C2—C3—C4—C5−0.6 (8)C5'—C4'—C9'—C8'0.0
C3—C4—C5—C60.6 (8)C3'—C4'—C9'—C8'180.0
O1—C1—C6—C5179.8 (4)C14'—C10'—N2'—C11'0.0
C2—C1—C6—C5−1.6 (6)C10'—N2'—C11'—C12'0.0
O1—C1—C6—C7−5.5 (7)N2'—C11'—C12'—C13'0.0
C2—C1—C6—C7173.1 (4)C11'—C12'—C13'—C14'0.0
C4—C5—C6—C10.6 (7)C11'—C12'—C13'—C18'180.0
C4—C5—C6—C7−174.6 (5)C12'—C13'—C14'—C15'180.0
N2—N1—C7—C6−172.9 (4)C18'—C13'—C14'—C15'0.0
Zn1—N1—C7—C610.5 (7)C12'—C13'—C14'—C10'0.0
C1—C6—C7—N1−0.9 (8)C18'—C13'—C14'—C10'180.0
C5—C6—C7—N1173.9 (5)N2'—C10'—C14'—C15'180.0
N1—N2—C8—N3−177.1 (4)N2'—C10'—C14'—C13'0.0
N1—N2—C8—S11.9 (6)C13'—C14'—C15'—C16'0.0
C9—N3—C8—N21.0 (7)C10'—C14'—C15'—C16'180.0
C9—N3—C8—S1−178.1 (4)C14'—C15'—C16'—C17'0.0
Zn1—S1—C8—N213.5 (4)C15'—C16'—C17'—C18'0.0
Zn1—S1—C8—N3−167.6 (3)C16'—C17'—C18'—C13'0.0
C8—N3—C9—C10−36.7 (8)C14'—C13'—C18'—C17'0.0
C8—N3—C9—C14145.7 (5)C12'—C13'—C18'—C17'180.0
Acknowledgements top

The authors thank the Heilongjiang Province Natural Science Foundation (grant No. B200501), the Scientific Fund for Remarkable Teachers of Heilongjiang Province (grant No. 1054 G036) and the University of Malaya for supporting this study.

references
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